1-chloro-3-(1-isocyanato-3-methylcyclobutyl)benzene

C12H12ClNO — CID 115033071

IUPAC1-chloro-3-(1-isocyanato-3-methylcyclobutyl)benzene
SMILESCC1CC(N=C=O)(c2cccc(Cl)c2)C1
InChIInChI=1S/C12H12ClNO/c1-9-6-12(7-9,14-8-15)10-3-2-4-11(13)5-10/h2-5,9H,6-7H2,1H3
InChIKeyWTZVYRRETALHBV-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.30
Rot. Bonds2

About 1-chloro-3-(1-isocyanato-3-methylcyclobutyl)benzene

1-chloro-3-(1-isocyanato-3-methylcyclobutyl)benzene (PubChem CID 115033071) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 1-chloro-3-(1-isocyanato-3-methylcyclobutyl)benzene.

Molecular Properties

Compound Name1-chloro-3-(1-isocyanato-3-methylcyclobutyl)benzene
PubChem CID115033071
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name1-chloro-3-(1-isocyanato-3-methylcyclobutyl)benzene
SMILESCC1CC(N=C=O)(c2cccc(Cl)c2)C1
InChIInChI=1S/C12H12ClNO/c1-9-6-12(7-9,14-8-15)10-3-2-4-11(13)5-10/h2-5,9H,6-7H2,1H3
InChIKeyWTZVYRRETALHBV-UHFFFAOYSA-N
XLogP3.30
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-3-isocyanatocyclobutan-1-one
CID 115033054
4-(3-chlorophenyl)-4-isocyanatooxane
CID 82083957
8-(3-chlorophenyl)-8-isocyanato-1,4-dioxaspiro[4.5]decane
CID 12595576
1-chloro-2-(1-isocyanato-3-methylcyclobutyl)benzene
CID 115033070
1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
CID 117312875
3-(3-fluorophenyl)-3-isocyanatocyclobutan-1-one
CID 115023830
1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-fluorobenzene
CID 115035938
4-(3-chlorophenyl)-2,6-dimethylpiperidin-4-ol
CID 170108590
1-ethoxy-3-(1-isocyanatocyclopropyl)benzene
CID 105455219
1-(1-isocyanatocyclobutyl)-3-phenylbenzene
CID 117376590
1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene
CID 83412563
N-[(3-chlorophenyl)methyl]-1-cyano-N,3-dimethylcyclobutane-1-carboxamide
CID 80502296

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(1-isocyanato-3-methylcyclobutyl)benzene?
The IUPAC name of 1-chloro-3-(1-isocyanato-3-methylcyclobutyl)benzene (CID 115033071) is 1-chloro-3-(1-isocyanato-3-methylcyclobutyl)benzene.
What is the SMILES notation for 1-chloro-3-(1-isocyanato-3-methylcyclobutyl)benzene?
The canonical SMILES for 1-chloro-3-(1-isocyanato-3-methylcyclobutyl)benzene is CC1CC(N=C=O)(c2cccc(Cl)c2)C1.
What is the InChIKey of 1-chloro-3-(1-isocyanato-3-methylcyclobutyl)benzene?
The InChIKey is WTZVYRRETALHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-9-6-12(7-9,14-8-15)10-3-2-4-11(13)5-10/h2-5,9H,6-7H2,1H3.
What are the key properties of 1-chloro-3-(1-isocyanato-3-methylcyclobutyl)benzene?
1-chloro-3-(1-isocyanato-3-methylcyclobutyl)benzene has a molecular weight of 221.69 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(1-isocyanato-3-methylcyclobutyl)benzene is sourced from PubChem (CID 115033071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).